2-{[(2-chlorophenyl)methyl]sulfanyl}-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide

• ChemBase编号: 439885
• 分子式: C17H24ClNO2S
• 平均质量: 341.89596
• 单一同位素质量: 341.12162769
• SMILES: C(=O)(N(CCC1CCOCC1)C)CSCc1c(Cl)cccc1
• Canonical SMILES: O=C(N(CCC1CCOCC1)C)CSCc1ccccc1Cl
• InChI: InChI=1S/C17H24ClNO2S/c1-19(9-6-14-7-10-21-11-8-14)17(20)13-22-12-15-4-2-3-5-16(15)18/h2-5,14H,6-13H2,1H3
• InChIKey: GYOKSDULACJZIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide
• IUPAC传统名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide
• 别名: 2-[(2-chlorobenzyl)thio]-N-methyl-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.04378
• LogD (pH = 7.4): 3.04378
• Log P: 3.04378
• 摩尔折射率: 94.1776 cm^3
• 极化性: 36.689583 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.45
• LOG S: -4.64
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7